MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006674
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006674
RECORD_TITLE: 5-(2-HYDROXYETHYLAMINO)-3-METHOXY-2,6-DIMETHYL-(6R*)-((2R*)-2-METHYLBUTYRYLOXY)-2,4-CYCLOHEXADIEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 5-(2-HYDROXYETHYLAMINO)-3-METHOXY-2,6-DIMETHYL-(6R*)-((2R*)-2-METHYLBUTYRYLOXY)-2,4-CYCLOHEXADIEN-1-ONE
CH$NAME: WASABIDIENONE-E
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H25NO5
CH$EXACT_MASS: 311.17327
CH$SMILES: OCCNC(=C1)C(C)(OC(=O)C([H])(C)CC)C(=O)C(C)=C(OC)1
CH$IUPAC: InChI=1S/C16H25NO5/c1-6-10(2)15(20)22-16(4)13(17-7-8-18)9-12(21-5)11(3)14(16)19/h9-10,17-18H,6-8H2,1-5H3/t10-,16-/m1/s1
CH$LINK: INCHIKEY
UTRDVXSMNWAJLY-QLJPJBMISA-N
AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-003r-3931000000-349377e780b9cdc8eec8
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
41 22 220
42 4.5 45
43 22 220
44 0.75 8
45 8 80
52 3 30
53 7.5 75
54 0.3 3
55 7.5 75
57 44 440
65 4.5 45
67 0.45 5
68 3.5 35
69 3 30
74 3 30
77 0.6 6
78 3 30
79 4.5 45
80 3.5 35
83 0.75 8
85 4.5 45
91 3 30
92 3 30
94 0.45 5
95 3 30
106 4.5 45
107 2 20
108 0.3 3
109 3 30
110 2 20
122 4.5 45
123 0.75 8
124 7.5 75
134 3 30
136 6 60
137 0.45 5
138 6 60
139 3 30
140 6 60
148 0.3 3
150 11.5 115
151 6 60
152 6 60
164 2.5 25
165 6 60
166 73.5 735
167 11.5 115
168 0.45 5
178 7.5 75
179 3 30
180 17 170
181 0.35 4
182 93 930
183 16 160
184 73.5 735
185 0.75 8
192 2 20
194 4.5 45
196 2 20
208 6.75 68
209 12.5 125
210 7.5 75
211 7.5 75
212 0.5 5
226 99.99 999
227 16 160
268 6 60
311 6.6 66
312 37 370
313 6 60
//
